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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 02:32:13 UTC

Update Date

2022-03-07 02:56:48 UTC

HMDB ID

HMDB0040923

Secondary Accession Numbers

HMDB40923

Metabolite Identification

Common Name

Epomuricenin B

Description

Epomuricenin B belongs to the class of organic compounds known as annonaceous acetogenins. These are waxy derivatives of fatty acids (usually C32 or C34), containing a terminal carboxylic acid combined with a 2-propanol unit at the C-2 position to form a methyl- substituted alpha,beta-unsaturated-gamma-lactone. One of their interesting structural features is a single, adjacent, or nonadjacent tetrahydrofuran (THF) or tetrahydropyran (THP) system with one or two flanking hydroxyl group(s) at the center of a long hydrocarbon chain. Based on a literature review a significant number of articles have been published on Epomuricenin B.

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI


  Mrv0541 05061312152D          

 38 39  0  0  0  0            999 V2000
  -17.2310    9.1950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9701    0.8494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.5165    8.7825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.8021    9.1950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.0876    8.7825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.3731    9.1950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.6586    8.7825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.9442    9.1950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2297    8.7825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5152    9.1950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8008    8.7825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0863    9.1950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 38 34  1  0  0  0  0
M  END

HMDB0040923
     RDKit          3D
Epomuricenin B
100101  0  0  0  0  0  0  0  0999 V2000
  -12.2270    3.7379   -0.3013 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv0541 05061312152D          

 38 39  0  0  0  0            999 V2000
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  3  1  1  0  0  0  0
  4  3  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  1  0  0  0  0
  8  7  1  0  0  0  0
  9  8  1  0  0  0  0
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 29 26  1  0  0  0  0
 31  2  1  0  0  0  0
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 37 31  1  0  0  0  0
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 38 33  1  0  0  0  0
 38 34  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0040923

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCCCCCCCCCCC\C=C\CCC1OC1CCCCCCCCCCC1=CC(C)OC1=O

> <INCHI_IDENTIFIER>
InChI=1S/C35H62O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-19-22-25-28-33-34(38-33)29-26-23-20-17-16-18-21-24-27-32-30-31(2)37-35(32)36/h19,22,30-31,33-34H,3-18,20-21,23-29H2,1-2H3/b22-19+

> <INCHI_KEY>
INAWEXWDPOFSPN-ZBJSNUHESA-N

> <FORMULA>
C35H62O3

> <MOLECULAR_WEIGHT>
530.865

> <EXACT_MASS>
530.46989585

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
71.84331477748044

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5-methyl-3-(10-{3-[(3E)-octadec-3-en-1-yl]oxiran-2-yl}decyl)-2,5-dihydrofuran-2-one

> <ALOGPS_LOGP>
10.50

> <JCHEM_LOGP>
12.579392169333335

> <ALOGPS_LOGS>
-7.63

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.115322232239539

> <JCHEM_PKA_STRONGEST_BASIC>
-4.2017282866762695

> <JCHEM_POLAR_SURFACE_AREA>
38.83

> <JCHEM_REFRACTIVITY>
164.0898

> <JCHEM_ROTATABLE_BOND_COUNT>
27

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.26e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-methyl-3-(10-{3-[(3E)-octadec-3-en-1-yl]oxiran-2-yl}decyl)-5H-furan-2-one

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0040923
     RDKit          3D
Epomuricenin B
100101  0  0  0  0  0  0  0  0999 V2000
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 35100  1  0
M  END

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0     -32.165  17.164   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       3.678   1.586   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0     -30.831  16.394   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0     -29.497  17.164   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0     -28.164  16.394   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0     -26.830  17.164   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0     -25.496  16.394   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0     -24.163  17.164   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0     -22.829  16.394   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0     -21.495  17.164   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0     -20.161  16.394   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0     -18.828  17.164   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0     -17.494  16.394   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0     -16.160  17.164   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0     -14.827  16.394   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -2.617  10.234   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -2.617  11.774   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -1.284   9.464   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0     -13.493  17.164   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -3.951  12.544   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -1.284   7.924   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0     -12.159  16.394   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -3.951  14.084   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       0.050   7.154   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0     -10.826  17.164   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -5.285  14.854   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       0.050   5.614   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -9.492  16.394   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -5.285  16.394   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       1.545   3.313   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       3.051   2.992   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       1.384   4.844   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -8.158  17.164   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -6.618  17.164   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       2.791   5.470   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0       3.111   6.977   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0       3.821   4.326   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0      -7.388  18.498   0.000  0.00  0.00           O+0
CONECT    1    3                                                            
CONECT    2   31                                                            
CONECT    3    1    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   19                                                       
CONECT   16   17   18                                                       
CONECT   17   16   20                                                       
CONECT   18   16   21                                                       
CONECT   19   15   22                                                       
CONECT   20   17   23                                                       
CONECT   21   18   24                                                       
CONECT   22   19   25                                                       
CONECT   23   20   26                                                       
CONECT   24   21   27                                                       
CONECT   25   22   28                                                       
CONECT   26   23   29                                                       
CONECT   27   24   32                                                       
CONECT   28   25   33                                                       
CONECT   29   26   34                                                       
CONECT   30   31   32                                                       
CONECT   31    2   30   37                                                  
CONECT   32   27   30   35                                                  
CONECT   33   28   34   38                                                  
CONECT   34   29   33   38                                                  
CONECT   35   32   36   37                                                  
CONECT   36   35                                                            
CONECT   37   31   35                                                       
CONECT   38   33   34                                                       
MASTER        0    0    0    0    0    0    0    0   38    0   78    0
END

COMPND    HMDB0040923
HETATM    1  C1  UNL     1     -12.227   3.738  -0.301  1.00  0.00           C  
HETATM    2  C2  UNL     1     -11.206   3.503   0.798  1.00  0.00           C  
HETATM    3  C3  UNL     1     -11.069   2.031   1.106  1.00  0.00           C  
HETATM    4  C4  UNL     1     -10.622   1.228  -0.090  1.00  0.00           C  
HETATM    5  C5  UNL     1      -9.283   1.704  -0.582  1.00  0.00           C  
HETATM    6  C6  UNL     1      -8.814   0.925  -1.770  1.00  0.00           C  
HETATM    7  C7  UNL     1      -8.679  -0.543  -1.431  1.00  0.00           C  
HETATM    8  C8  UNL     1      -7.691  -0.795  -0.317  1.00  0.00           C  
HETATM    9  C9  UNL     1      -6.326  -0.289  -0.733  1.00  0.00           C  
HETATM   10  C10 UNL     1      -5.311  -0.524   0.362  1.00  0.00           C  
HETATM   11  C11 UNL     1      -5.190  -2.013   0.684  1.00  0.00           C  
HETATM   12  C12 UNL     1      -4.755  -2.759  -0.534  1.00  0.00           C  
HETATM   13  C13 UNL     1      -4.624  -4.224  -0.298  1.00  0.00           C  
HETATM   14  C14 UNL     1      -3.613  -4.489   0.765  1.00  0.00           C  
HETATM   15  C15 UNL     1      -2.260  -3.970   0.407  1.00  0.00           C  
HETATM   16  C16 UNL     1      -1.644  -3.068   1.143  1.00  0.00           C  
HETATM   17  C17 UNL     1      -0.279  -2.524   0.810  1.00  0.00           C  
HETATM   18  C18 UNL     1      -0.405  -1.072   0.622  1.00  0.00           C  
HETATM   19  C19 UNL     1       0.816  -0.306   0.285  1.00  0.00           C  
HETATM   20  O1  UNL     1       1.800  -0.493   1.402  1.00  0.00           O  
HETATM   21  C20 UNL     1       2.126  -0.753   0.029  1.00  0.00           C  
HETATM   22  C21 UNL     1       2.586  -2.125  -0.317  1.00  0.00           C  
HETATM   23  C22 UNL     1       4.088  -2.125  -0.500  1.00  0.00           C  
HETATM   24  C23 UNL     1       4.683  -1.665   0.822  1.00  0.00           C  
HETATM   25  C24 UNL     1       6.170  -1.615   0.811  1.00  0.00           C  
HETATM   26  C25 UNL     1       6.788  -0.709  -0.192  1.00  0.00           C  
HETATM   27  C26 UNL     1       6.413   0.732  -0.069  1.00  0.00           C  
HETATM   28  C27 UNL     1       6.749   1.393   1.198  1.00  0.00           C  
HETATM   29  C28 UNL     1       8.107   1.439   1.728  1.00  0.00           C  
HETATM   30  C29 UNL     1       9.222   2.075   0.999  1.00  0.00           C  
HETATM   31  C30 UNL     1       9.664   1.509  -0.299  1.00  0.00           C  
HETATM   32  C31 UNL     1      10.829   2.295  -0.841  1.00  0.00           C  
HETATM   33  C32 UNL     1      12.009   1.782  -1.084  1.00  0.00           C  
HETATM   34  C33 UNL     1      12.885   2.851  -1.603  1.00  0.00           C  
HETATM   35  C34 UNL     1      14.024   3.007  -0.590  1.00  0.00           C  
HETATM   36  O2  UNL     1      12.088   4.003  -1.633  1.00  0.00           O  
HETATM   37  C35 UNL     1      10.823   3.698  -1.169  1.00  0.00           C  
HETATM   38  O3  UNL     1       9.891   4.544  -1.080  1.00  0.00           O  
HETATM   39  H1  UNL     1     -11.762   3.872  -1.282  1.00  0.00           H  
HETATM   40  H2  UNL     1     -12.983   2.919  -0.271  1.00  0.00           H  
HETATM   41  H3  UNL     1     -12.790   4.674  -0.054  1.00  0.00           H  
HETATM   42  H4  UNL     1     -11.562   3.996   1.723  1.00  0.00           H  
HETATM   43  H5  UNL     1     -10.238   3.970   0.541  1.00  0.00           H  
HETATM   44  H6  UNL     1     -10.330   1.936   1.922  1.00  0.00           H  
HETATM   45  H7  UNL     1     -12.038   1.658   1.471  1.00  0.00           H  
HETATM   46  H8  UNL     1     -11.393   1.257  -0.883  1.00  0.00           H  
HETATM   47  H9  UNL     1     -10.541   0.173   0.254  1.00  0.00           H  
HETATM   48  H10 UNL     1      -8.563   1.623   0.260  1.00  0.00           H  
HETATM   49  H11 UNL     1      -9.411   2.761  -0.906  1.00  0.00           H  
HETATM   50  H12 UNL     1      -9.617   0.989  -2.544  1.00  0.00           H  
HETATM   51  H13 UNL     1      -7.898   1.350  -2.179  1.00  0.00           H  
HETATM   52  H14 UNL     1      -8.288  -1.107  -2.320  1.00  0.00           H  
HETATM   53  H15 UNL     1      -9.637  -0.996  -1.144  1.00  0.00           H  
HETATM   54  H16 UNL     1      -7.694  -1.888  -0.133  1.00  0.00           H  
HETATM   55  H17 UNL     1      -7.949  -0.288   0.624  1.00  0.00           H  
HETATM   56  H18 UNL     1      -6.031  -0.691  -1.707  1.00  0.00           H  
HETATM   57  H19 UNL     1      -6.418   0.814  -0.846  1.00  0.00           H  
HETATM   58  H20 UNL     1      -5.681  -0.035   1.270  1.00  0.00           H  
HETATM   59  H21 UNL     1      -4.325  -0.187   0.036  1.00  0.00           H  
HETATM   60  H22 UNL     1      -4.417  -2.065   1.478  1.00  0.00           H  
HETATM   61  H23 UNL     1      -6.125  -2.410   1.129  1.00  0.00           H  
HETATM   62  H24 UNL     1      -3.759  -2.326  -0.840  1.00  0.00           H  
HETATM   63  H25 UNL     1      -5.414  -2.610  -1.405  1.00  0.00           H  
HETATM   64  H26 UNL     1      -4.341  -4.794  -1.193  1.00  0.00           H  
HETATM   65  H27 UNL     1      -5.612  -4.591   0.107  1.00  0.00           H  
HETATM   66  H28 UNL     1      -3.569  -5.590   0.974  1.00  0.00           H  
HETATM   67  H29 UNL     1      -3.897  -4.000   1.728  1.00  0.00           H  
HETATM   68  H30 UNL     1      -1.736  -4.330  -0.488  1.00  0.00           H  
HETATM   69  H31 UNL     1      -2.179  -2.716   2.038  1.00  0.00           H  
HETATM   70  H32 UNL     1       0.048  -3.076  -0.089  1.00  0.00           H  
HETATM   71  H33 UNL     1       0.341  -2.732   1.709  1.00  0.00           H  
HETATM   72  H34 UNL     1      -1.181  -0.882  -0.178  1.00  0.00           H  
HETATM   73  H35 UNL     1      -0.850  -0.631   1.550  1.00  0.00           H  
HETATM   74  H36 UNL     1       0.581   0.776   0.160  1.00  0.00           H  
HETATM   75  H37 UNL     1       2.869   0.019  -0.310  1.00  0.00           H  
HETATM   76  H38 UNL     1       2.151  -2.394  -1.302  1.00  0.00           H  
HETATM   77  H39 UNL     1       2.375  -2.890   0.450  1.00  0.00           H  
HETATM   78  H40 UNL     1       4.382  -3.182  -0.695  1.00  0.00           H  
HETATM   79  H41 UNL     1       4.431  -1.515  -1.334  1.00  0.00           H  
HETATM   80  H42 UNL     1       4.379  -2.366   1.628  1.00  0.00           H  
HETATM   81  H43 UNL     1       4.202  -0.698   1.059  1.00  0.00           H  
HETATM   82  H44 UNL     1       6.529  -2.655   0.570  1.00  0.00           H  
HETATM   83  H45 UNL     1       6.511  -1.433   1.850  1.00  0.00           H  
HETATM   84  H46 UNL     1       7.876  -0.847  -0.167  1.00  0.00           H  
HETATM   85  H47 UNL     1       6.457  -1.052  -1.203  1.00  0.00           H  
HETATM   86  H48 UNL     1       5.259   0.790  -0.134  1.00  0.00           H  
HETATM   87  H49 UNL     1       6.724   1.294  -0.947  1.00  0.00           H  
HETATM   88  H50 UNL     1       6.026   1.090   2.038  1.00  0.00           H  
HETATM   89  H51 UNL     1       6.421   2.490   1.063  1.00  0.00           H  
HETATM   90  H52 UNL     1       8.490   0.409   2.036  1.00  0.00           H  
HETATM   91  H53 UNL     1       8.064   2.008   2.735  1.00  0.00           H  
HETATM   92  H54 UNL     1      10.121   2.207   1.700  1.00  0.00           H  
HETATM   93  H55 UNL     1       8.913   3.176   0.876  1.00  0.00           H  
HETATM   94  H56 UNL     1       8.867   1.447  -1.020  1.00  0.00           H  
HETATM   95  H57 UNL     1      10.037   0.464  -0.079  1.00  0.00           H  
HETATM   96  H58 UNL     1      12.316   0.725  -0.933  1.00  0.00           H  
HETATM   97  H59 UNL     1      13.315   2.598  -2.596  1.00  0.00           H  
HETATM   98  H60 UNL     1      14.328   2.000  -0.193  1.00  0.00           H  
HETATM   99  H61 UNL     1      14.866   3.546  -1.040  1.00  0.00           H  
HETATM  100  H62 UNL     1      13.583   3.552   0.280  1.00  0.00           H  
CONECT    1    2   39   40   41
CONECT    2    3   42   43
CONECT    3    4   44   45
CONECT    4    5   46   47
CONECT    5    6   48   49
CONECT    6    7   50   51
CONECT    7    8   52   53
CONECT    8    9   54   55
CONECT    9   10   56   57
CONECT   10   11   58   59
CONECT   11   12   60   61
CONECT   12   13   62   63
CONECT   13   14   64   65
CONECT   14   15   66   67
CONECT   15   16   16   68
CONECT   16   17   69
CONECT   17   18   70   71
CONECT   18   19   72   73
CONECT   19   20   21   74
CONECT   20   21
CONECT   21   22   75
CONECT   22   23   76   77
CONECT   23   24   78   79
CONECT   24   25   80   81
CONECT   25   26   82   83
CONECT   26   27   84   85
CONECT   27   28   86   87
CONECT   28   29   88   89
CONECT   29   30   90   91
CONECT   30   31   92   93
CONECT   31   32   94   95
CONECT   32   33   33   37
CONECT   33   34   96
CONECT   34   35   36   97
CONECT   35   98   99  100
CONECT   36   37
CONECT   37   38   38
END

HMDB0040923
     RDKit          3D
Epomuricenin B
100101  0  0  0  0  0  0  0  0999 V2000
  -12.2270    3.7379   -0.3013 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2065    3.5026    0.7977 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0689    2.0308    1.1059 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6217    1.2276   -0.0902 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2827    1.7041   -0.5822 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8145    0.9252   -1.7701 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6790   -0.5425   -1.4305 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6911   -0.7947   -0.3167 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3257   -0.2891   -0.7330 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3108   -0.5244    0.3623 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1899   -2.0133    0.6841 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7552   -2.7592   -0.5342 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6236   -4.2243   -0.2977 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6125   -4.4888    0.7654 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2596   -3.9698    0.4072 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6439   -3.0679    1.1428 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2790   -2.5241    0.8097 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4053   -1.0722    0.6217 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8160   -0.3064    0.2848 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7998   -0.4934    1.4015 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1262   -0.7529    0.0288 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5860   -2.1249   -0.3173 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0883   -2.1247   -0.4999 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6829   -1.6654    0.8224 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1704   -1.6145    0.8108 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7880   -0.7095   -0.1924 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4135    0.7324   -0.0687 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7492    1.3933    1.1977 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1068    1.4394    1.7277 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2216    2.0754    0.9992 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6644    1.5088   -0.2989 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8288    2.2950   -0.8405 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0085    1.7817   -1.0841 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8849    2.8510   -1.6026 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0236    3.0073   -0.5905 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0884    4.0033   -1.6325 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8233    3.6985   -1.1694 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8910    4.5439   -1.0803 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7621    3.8720   -1.2823 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.9830    2.9187   -0.2712 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.4573   -1.0516   -1.2034 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2587    0.7896   -0.1337 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7242    1.2937   -0.9470 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0265    1.0900    2.0383 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4212    2.4904    1.0632 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4898    0.4088    2.0361 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0643    2.0082    2.7348 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1213    2.2066    1.7001 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9133    3.1757    0.8762 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
5-Methyl-3-[10-[3-(3-octadecenyl)oxiranyl]decyl]-2(5H)-furanone, 9ci	HMDB

Chemical Formula

C₃₅H₆₂O₃

Average Molecular Weight

530.865

Monoisotopic Molecular Weight

530.46989585

IUPAC Name

5-methyl-3-(10-{3-[(3E)-octadec-3-en-1-yl]oxiran-2-yl}decyl)-2,5-dihydrofuran-2-one

Traditional Name

5-methyl-3-(10-{3-[(3E)-octadec-3-en-1-yl]oxiran-2-yl}decyl)-5H-furan-2-one

CAS Registry Number

152340-40-4

SMILES

CCCCCCCCCCCCCC\C=C\CCC1OC1CCCCCCCCCCC1=CC(C)OC1=O

InChI Identifier

InChI=1S/C35H62O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-19-22-25-28-33-34(38-33)29-26-23-20-17-16-18-21-24-27-32-30-31(2)37-35(32)36/h19,22,30-31,33-34H,3-18,20-21,23-29H2,1-2H3/b22-19+

InChI Key

INAWEXWDPOFSPN-ZBJSNUHESA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as annonaceous acetogenins. These are waxy derivatives of fatty acids (usually C32 or C34), containing a terminal carboxylic acid combined with a 2-propanol unit at the C-2 position to form a methyl- substituted alpha,beta-unsaturated-gamma-lactone. One of their interesting structural features is a single, adjacent, or nonadjacent tetrahydrofuran (THF) or tetrahydropyran (THP) system with one or two flanking hydroxyl group(s) at the center of a long hydrocarbon chain.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty alcohols

Direct Parent

Annonaceous acetogenins

Alternative Parents

Substituents

Annonaceae acetogenin skeleton
2-furanone
Dihydrofuran
Enoate ester
Alpha,beta-unsaturated carboxylic ester
Carboxylic acid ester
Lactone
Monocarboxylic acid or derivatives
Ether
Oxirane
Dialkyl ether
Carboxylic acid derivative
Oxacycle
Organoheterocyclic compound
Organooxygen compound
Organic oxygen compound
Hydrocarbon derivative
Carbonyl group
Organic oxide
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cytoplasm (HMDB: HMDB0040923)
Cell membrane (HMDB: HMDB0040923)

Biofluid or Excreta

Urine (HMDB: HMDB0040923)

Cellular substructure

Membrane (HMDB: HMDB0040923)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0040923)

Source

Endogenous

Endogenous (HMDB: HMDB0040923)

Plant

Plant (HMDB: HMDB0040923)

Animal

Animal (HMDB: HMDB0040923)

Exogenous

Food

Food (HMDB: HMDB0040923)

Fruit

Fruits (FooDB: FOOD00871)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid peroxidation (HMDB: HMDB0040923)

Biochemical process

Fatty acid metabolism (HMDB: HMDB0040923)

Biochemical pathway

Lipid metabolism pathway (HMDB: HMDB0040923)

Role

Biological role

Membrane stabilizer (HMDB: HMDB0040923)

Nutrient

Nutrient (HMDB: HMDB0040923)

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	3.9e-09 mg/L @ 25 °C (est)	The Good Scents Company Information System
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	1.3e-05 g/L	ALOGPS
logP	10.5	ALOGPS
logP	12.58	ChemAxon
logS	-7.6	ALOGPS
pKa (Strongest Acidic)	15.12	ChemAxon
pKa (Strongest Basic)	-4.2	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	38.83 Å²	ChemAxon
Rotatable Bond Count	27	ChemAxon
Refractivity	164.09 m³·mol⁻¹	ChemAxon
Polarizability	71.84 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	236.686	31661259
DarkChem	[M-H]-	234.681	31661259
DeepCCS	[M+H]+	244.087	30932474
DeepCCS	[M-H]-	241.296	30932474
DeepCCS	[M-2H]-	276.612	30932474
DeepCCS	[M+Na]+	252.902	30932474
AllCCS	[M+H]+	251.5	32859911
AllCCS	[M+H-H2O]+	250.1	32859911
AllCCS	[M+NH4]+	252.9	32859911
AllCCS	[M+Na]+	253.2	32859911
AllCCS	[M-H]-	238.7	32859911
AllCCS	[M+Na-2H]-	243.9	32859911
AllCCS	[M+HCOO]-	249.8	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Epomuricenin B	CCCCCCCCCCCCCC\C=C\CCC1OC1CCCCCCCCCCC1=CC(C)OC1=O	4748.5	Standard polar	33892256
Epomuricenin B	CCCCCCCCCCCCCC\C=C\CCC1OC1CCCCCCCCCCC1=CC(C)OC1=O	3878.5	Standard non polar	33892256
Epomuricenin B	CCCCCCCCCCCCCC\C=C\CCC1OC1CCCCCCCCCCC1=CC(C)OC1=O	4144.0	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Epomuricenin B GC-MS (Non-derivatized) - 70eV, Positive	splash10-00kr-2392300000-115bd3f7c4ab38746064	2017-09-01	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Epomuricenin B 10V, Positive-QTOF	splash10-001i-0030390000-179f19b6913d9432fe5d	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Epomuricenin B 20V, Positive-QTOF	splash10-0iki-2390310000-7a5d15e982d92708bcaa	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Epomuricenin B 40V, Positive-QTOF	splash10-0zg0-2950600000-97b26938e8dab4489645	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Epomuricenin B 10V, Negative-QTOF	splash10-004i-0020290000-888f680525bf3f846662	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Epomuricenin B 20V, Negative-QTOF	splash10-004s-3070890000-abaf8cecf61b4aac0f22	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Epomuricenin B 40V, Negative-QTOF	splash10-0006-2090000000-c319a9126de6808ef061	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Epomuricenin B 10V, Negative-QTOF	splash10-004i-0000090000-6a88774e9002887eeff8	2021-09-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Epomuricenin B 20V, Negative-QTOF	splash10-004i-2040390000-23e05e279db2b70d110f	2021-09-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Epomuricenin B 40V, Negative-QTOF	splash10-000i-4270930000-d6c258a6f7e5d1a5afd1	2021-09-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Epomuricenin B 10V, Positive-QTOF	splash10-01q9-1020190000-3364656cf14fa7784b94	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Epomuricenin B 20V, Positive-QTOF	splash10-03ej-3010980000-8d13a6e3f172d172e0f0	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Epomuricenin B 40V, Positive-QTOF	splash10-054o-9110000000-f96859f70aa197c13c61	2021-09-25	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Membrane

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB020762

KNApSAcK ID

C00052977

Chemspider ID

35015052

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

131752984

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1887761

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. [PubMed:11413487 ]
Watson AD: Thematic review series: systems biology approaches to metabolic and cardiovascular disorders. Lipidomics: a global approach to lipid analysis in biological systems. J Lipid Res. 2006 Oct;47(10):2101-11. Epub 2006 Aug 10. [PubMed:16902246 ]
Sethi JK, Vidal-Puig AJ: Thematic review series: adipocyte biology. Adipose tissue function and plasticity orchestrate nutritional adaptation. J Lipid Res. 2007 Jun;48(6):1253-62. Epub 2007 Mar 20. [PubMed:17374880 ]
Lingwood D, Simons K: Lipid rafts as a membrane-organizing principle. Science. 2010 Jan 1;327(5961):46-50. doi: 10.1126/science.1174621. [PubMed:20044567 ]
(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .
Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.

Showing metabocard for Epomuricenin B (HMDB0040923)

MOL for HMDB0040923 (Epomuricenin B)

3D MOL for HMDB0040923 (Epomuricenin B)

3D SDF for HMDB0040923 (Epomuricenin B)

3D-SDF for HMDB0040923 (Epomuricenin B)

PDB for HMDB0040923 (Epomuricenin B)

3D PDB for HMDB0040923 (Epomuricenin B)

SMILES for HMDB0040923 (Epomuricenin B)

INCHI for HMDB0040923 (Epomuricenin B)

Structure for HMDB0040923 (Epomuricenin B)

3D Structure for HMDB0040923 (Epomuricenin B)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra